MMsINC Database Search


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MMsINC code: MMs02177576

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O(C(=O)C/1CCCCC\C\1=C/c1ccccc1)CC

InChI:

InChI=1/C17H22O2/c1-2-19-17(18)16-12-8-4-7-11-15(16)13-14-9-5-3-6-10-14/h3,5-6,9-10,13,16H,2,4,7-8,11-12H2,1H3/b15-13+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1287 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -4.7708	SlogP: 4.2134	Reactive groups: 0

Topological Properties
Globularity: 0.231861	Sterimol/B1: 2.24394	Sterimol/B2: 2.82638	Sterimol/B3: 4.84107
Sterimol/B4: 9.06908	Sterimol/L: 12.3809

Surface and Volume Properties
Accessible surface: 511.994	Positive charged surface: 351.431	Negative charged surface: 160.563	Volume: 274
Hydrophobic surface: 457.908	Hydrophilic surface: 54.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.